GENERAL INFO

Title: /3p-sphos/3p-sphos-15-t2/3p-sphos-15-t2-orcasp 3p-sphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4070
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 C9 2.023717
Pd1 O2 1.991764
Pd1 O4 2.198697
Pd1 P28 2.392388
O2 H3 0.977800
O4 H6 0.990601
O4 B7 1.392412
O5 H26 0.988156
O5 B7 1.360219
B7 O8 1.373807
O8 H27 0.973856
C9 C10 1.398078
C9 C11 1.432807
C10 H21 1.103419
C10 C14 1.429861
C11 C12 1.386655
C11 H19 1.100128
C12 H20 1.102797
C12 C13 1.426564
C13 C14 1.442605
C13 C18 1.425108
C14 C15 1.426161
C15 C16 1.387662
C15 H24 1.101676
C16 C17 1.421349
C16 H25 1.100914
C17 C18 1.387901
C17 H22 1.100759
C18 H23 1.101809
P28 C63 1.849276
P28 C29 1.892446
P28 C46 1.876002
C29 H42 1.115149
C29 C43 1.542990
C29 C30 1.545623
C30 C31 1.534404
C30 H40 1.105501
C30 H41 1.111844
C31 H33 1.113892
C31 H32 1.110123
C31 C34 1.531936
C34 H36 1.113574
C34 H35 1.110365
C34 C37 1.532000
C37 C43 1.534642
C37 H39 1.110459
C37 H38 1.113829
C43 H45 1.106353
C43 H44 1.110188
C46 C47 1.539120
C46 C60 1.534146
C46 H59 1.109639
C47 H58 1.113040
C47 H57 1.107929
C47 C48 1.534739
C48 H50 1.112626
C48 C51 1.532877
C48 H49 1.110473
C51 C54 1.533046
C51 H52 1.110610
C51 H53 1.113952
C54 C60 1.537449
C54 H56 1.110623
C54 H55 1.113720
C60 H61 1.114173
C60 H62 1.107837
C63 C72 1.417842
C63 C64 1.414012
C64 C66 1.399525
C64 H65 1.099815
C66 H67 1.100591
C66 C68 1.403658
C68 C70 1.398559
C68 H69 1.100655
C70 H71 1.100362
C70 C72 1.413602
C72 C73 1.493232
C73 C86 1.418588
C73 C74 1.412064
C74 C80 1.404737
C74 O75 1.386984
O75 C76 1.423949
C76 H78 1.110487
C76 H77 1.111953
C76 H79 1.105164
C80 H81 1.096972
C80 C82 1.402288
C82 C83 1.398181
C82 H85 1.099990
C83 C86 1.410788
C83 H84 1.096339
C86 O87 1.356347
O87 C88 1.423418
C88 H89 1.112415
C88 H90 1.111689
C88 H91 1.105913

Solvation input

CPCM Dielectric -0.01805297Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2338.88951967 Eh
Nuclear Repulsion 6796.12311690 Eh
Electronic Energy -9135.01263657 Eh
One Electron Energy -16793.05850617 Eh
Two Electron Energy 7658.04586960 Eh
Potential Energy -4590.35343439 Eh
Kinetic Energy 2251.46391471 Eh
Virial Ratio 2.03883056
MP2 Energy -2342.63467008 Eh
Dispersion correction -0.086677808 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -58.78983 57.78420 -1.00562
y 8.98482 -6.98630 1.99851
z 21.56390 -20.89793 0.66598
μ [Debye] 5.93327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2338.88951967 Eh
CPCM Dielectric -0.01805297 Eh
Nuclear Repulsion 6796.1231169 Eh
MP2 Energy -2342.63467008 Eh
Dispersion correction -0.086677808 Eh

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